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用HF/6-31G方法全优化计算了次膦酸酯、膦酸酯、磷酸酯、亚磷酸酯、酸性磷酸酯、胺基磷酸酯、磷酸酰胺、磷酸酯胺盐等8类磷系润滑添加剂,用前线轨道能级,前线轨道电荷密度,原子净电荷,键级等参数,比较各类添加剂与金属间的相互作用,得到了添加剂的分子结构与其润滑抗磨性能的规律。计算表明,添加剂分子的前线轨道能级,Mulliken键级的数值决定了它们的润滑性能。根据磷系润滑添加剂的前线轨道能级,前线轨道电荷密度,原子净电荷以及Mulliken键级讨论了它们对钢- 钢摩擦副,铝-铝摩擦副的润滑效果,计算结果与实验结论一致。
The HF / 6-31G method was used to calculate the total amount of phosphonate, phosphonate, phosphate, phosphite, acid phosphate, phosphoramidate, phosphate amide, The molecular structure of the additives and the rules of their lubrication and wear resistance were obtained by comparing the energy levels of the frontier orbital, the frontal orbital charge density, the net atomic charge and the bond level with each other. Calculations show that the frontier orbital energy level of the additive molecule and the Mulliken bond number determine their lubricity. According to the frontier orbital energy level, frontier orbital charge density, atomic net charge and Mulliken bond, the lubrication effect of the steel-steel friction pair and the aluminum-aluminum friction pair is discussed. The calculation results agree well with the experimental results.